Gaussian 09 GINC-KIMIK2151 CBGUSER 000159972 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.1054999999997 0 1 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27681.inp" -scrdir="/scratch/" chk=000159972.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 52 16 23 23 6 10 11 18 7 13 24 8 14 25 9 12 26 16 19 20 15 21 12 27 28 29 30 15 31 32 17 33 34 35 36 17 37 38 39 40 41 22 42 43 44 45 46 47 48 49 23 50 51 1.9704 1.4259 0.9725 1.4436 1.3546 1.229 1.5444 1.5605 1.5381 1.5568 1.5347 1.5252 1.1008 1.5616 1.536 1.0944 1.5675 1.5504 1.1019 1.5471 1.5418 1.5492 1.552 1.5337 1.5402 1.0964 1.0965 1.094 1.0958 1.5399 1.0948 1.0959 1.5273 1.0988 1.0972 1.0966 1.0962 1.5302 1.1004 1.0948 1.0947 1.0964 1.0927 1.5221 1.0985 1.096 1.0929 1.095 1.0947 1.0933 1.0956 1.0967 1.5097 1.0962 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 10 16 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 2 2 2 5 5 15 5 5 5 12 12 27 8 8 8 11 11 29 6 6 6 15 15 31 7 7 7 17 17 33 10 10 10 13 13 35 3 3 3 9 9 17 1 1 1 14 14 16 5 5 5 39 39 40 9 9 9 22 22 42 9 9 9 44 44 45 10 10 10 47 47 48 19 19 19 23 23 50 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 52 23 10 11 18 11 18 18 7 13 24 13 24 24 8 14 25 14 25 25 9 12 26 12 26 26 16 19 20 19 20 20 5 15 21 15 21 21 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 13 35 36 35 36 36 9 17 37 17 37 37 14 16 38 16 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 4 22 22 107.6927 120.2067 100.5568 107.7545 113.4567 116.9409 109.3893 108.7009 113.0547 103.5387 108.8544 118.4972 106.194 106.2842 108.7741 111.485 108.8105 110.8217 109.8843 107.0306 111.6745 112.0906 106.318 114.2058 106.4653 105.3929 108.4686 111.2292 111.5473 104.5581 111.7296 109.1066 111.8207 109.0193 106.6073 103.1936 115.6945 110.4042 111.8931 110.651 110.552 107.4073 109.6566 106.4901 113.1479 110.6379 109.7857 109.2552 107.5687 106.1643 104.5976 111.8755 111.4659 111.1774 110.2861 107.4808 112.1543 109.1057 109.7865 109.9786 109.4069 106.2346 106.9649 111.7197 111.5712 109.9589 110.1506 106.506 111.0089 109.345 106.2661 112.3125 109.5073 108.1819 107.665 109.5352 104.0862 111.9347 111.6472 111.5863 112.4463 110.5283 113.1155 107.1089 106.6764 106.5929 112.6627 109.4168 111.3352 108.4663 108.5212 106.1958 112.4905 111.2138 112.3627 107.5324 106.2359 106.6453 112.956 111.048 110.3092 108.6673 107.8602 105.6909 116.4068 108.6196 109.3614 108.0179 106.692 107.3945 121.3477 117.1599 121.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 52 52 52 23 23 23 16 16 10 10 10 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 19 19 19 20 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 2 2 2 5 5 5 21 21 21 2 2 2 5 5 5 15 15 15 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 3 9 9 9 37 37 37 9 9 9 42 42 42 43 43 43 19 19 50 50 51 51 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 10 10 10 16 16 16 23 23 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 5 15 21 9 17 37 4 22 7 13 24 7 13 24 7 13 24 2 15 21 2 15 21 2 15 21 12 27 28 12 27 28 12 27 28 39 40 41 39 40 41 39 40 41 8 14 25 8 14 25 8 14 25 15 31 32 15 31 32 15 31 32 9 12 26 9 12 26 9 12 26 17 33 34 17 33 34 17 33 34 16 19 20 16 19 20 16 19 20 11 29 30 11 29 30 11 29 30 3 17 37 3 17 37 3 17 37 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 13 35 36 13 35 36 13 35 36 47 48 49 47 48 49 47 48 49 8 29 30 8 29 30 8 29 30 10 35 36 10 35 36 10 35 36 1 16 38 1 16 38 1 16 38 1 14 38 1 14 38 1 14 38 23 50 51 23 50 51 23 50 51 3 4 3 4 3 4 -62.3569 -175.8145 65.0003 52.759 177.2208 -66.2322 155.4547 -31.1212 175.4575 45.9758 -66.7921 -61.614 168.9043 56.1365 58.7787 -70.703 176.5291 -156.6031 -39.5756 81.1004 87.1228 -155.8497 -35.1737 -36.9436 80.0839 -159.2401 56.6124 -63.124 179.1487 168.8545 49.118 -68.6093 -66.73 173.5336 55.8063 62.8752 -177.4828 -58.051 -48.4976 71.1443 -169.4238 -177.2692 -57.6273 61.8046 59.3142 -178.188 -60.3749 -179.3165 -56.8187 60.9944 -59.9822 62.5156 -179.6713 -34.2118 -154.6651 84.9572 -160.302 79.2446 -41.133 80.4106 -40.0428 -160.4205 178.4172 -51.9793 62.6857 55.5196 -174.877 -60.2119 -62.5641 67.0393 -178.2956 -174.8188 -52.7155 63.3277 -53.505 68.5983 -175.3585 66.3011 -171.5956 -55.5524 -56.342 -170.8012 67.1305 175.1695 60.7104 -61.3579 59.2994 -55.1597 -177.2281 50.3333 -72.6411 170.5102 178.6107 55.6364 -61.2124 -64.8966 172.1291 55.2803 179.408 56.6449 -63.5678 -61.8307 175.4062 55.1935 56.045 -66.7181 173.0692 172.3066 51.5676 -65.5087 55.4343 -65.3047 177.619 -64.2203 175.0407 57.9643 -53.1978 67.4957 -173.0357 68.404 -170.9025 -51.4339 -176.4818 -55.7882 63.6803 138.3928 18.0171 -101.0836 19.4043 -100.9714 139.9279 -104.8136 134.8106 15.7099 178.3437 -59.2819 57.5525 -56.6301 65.7443 -177.4213 60.0636 -177.562 -60.7276 -53.0959 70.6408 -174.5299 68.5265 -167.7368 -52.9074 -176.141 -52.4043 62.4251 8.8588 130.3529 -112.5667 129.7762 -108.7297 8.3507 -111.1034 10.3908 127.4712 174.4612 54.0257 -71.8856 52.8566 -67.5789 166.5098 -63.4686 176.0959 50.1846 60.6402 179.9805 -54.0749 -175.6633 -56.323 69.6216 -54.6856 64.6548 -169.4007 -37.9878 -160.1095 82.9694 83.2938 -38.8279 -155.7489 -161.7454 76.1329 -40.7882 23.1397 -163.4228 145.5767 -40.9858 -99.2264 74.2111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19110 NPrTT= 94516 LenC2= 17199 LenP2D= 54707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 7.00D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00209 0.00263 0.00320 0.00327 0.00463 0.00505 0.00542 0.00621 0.00700 0.00781 0.01257 0.01360 0.01556 0.01997 0.02082 0.02625 0.02681 0.02903 0.03143 0.03525 0.03556 0.03823 0.03877 0.03965 0.04190 0.04291 0.04398 0.04555 0.04619 0.04660 0.04733 0.04759 0.04854 0.04918 0.05031 0.05119 0.05144 0.05192 0.05236 0.05281 0.05308 0.05316 0.05424 0.05457 0.05463 0.05505 0.05544 0.05610 0.05650 0.05679 0.05790 0.06619 0.06714 0.06981 0.07259 0.07341 0.07458 0.07914 0.07951 0.08058 0.08225 0.08292 0.08322 0.08442 0.09156 0.09754 0.09978 0.10201 0.11020 0.11751 0.11872 0.12364 0.13241 0.13741 0.14043 0.14397 0.15184 0.15387 0.15900 0.15961 0.15987 0.16000 0.16004 0.16011 0.16018 0.16047 0.16160 0.16243 0.16908 0.17396 0.17877 0.18984 0.19315 0.21049 0.21371 0.22505 0.23844 0.24321 0.24767 0.25782 0.26456 0.26927 0.27149 0.27568 0.27609 0.27786 0.28157 0.28257 0.28365 0.28744 0.28889 0.28965 0.29114 0.29240 0.29828 0.30654 0.33475 0.33553 0.33627 0.33817 0.33858 0.33918 0.34009 0.34065 0.34072 0.34076 0.34087 0.34098 0.34114 0.34122 0.34137 0.34141 0.34161 0.34221 0.34257 0.34263 0.34283 0.34292 0.34370 0.34394 0.34470 0.34490 0.34546 0.34962 0.36372 0.40567 0.47382 0.52786 0.90191 RFO step: Lambda=-8.02515452D-07. 1 2 3 0.00169500 0.00000188 0.00000000 0.00000306 0.00000267 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 3.86605 2.80440 1.87427 2.81546 2.65850 2.35297 2.95218 2.99531 2.92645 2.93650 2.91634 2.92884 2.10532 2.95448 2.93281 2.09588 2.96892 2.93926 2.11079 2.95914 2.94219 2.93455 2.95976 2.91813 2.93651 2.09479 2.09678 2.09002 2.09117 2.95627 2.08656 2.09116 2.90094 2.09521 2.08631 2.08479 2.08688 2.88437 2.09817 2.08180 2.08357 2.08573 2.08472 2.92067 2.09532 2.08784 2.08517 2.08715 2.08562 2.08783 2.09275 2.08697 2.89489 2.08701 2.09274 1.89650 2.09935 1.75508 1.88842 1.96289 2.04788 1.88821 1.91778 1.97716 1.81387 1.86306 2.08002 1.84748 1.87039 1.89970 1.93599 1.89606 1.93127 1.91307 1.88736 1.95273 1.95288 1.84675 1.98201 1.85730 1.86168 1.87448 1.93333 1.95924 1.81846 1.94894 1.92400 1.97299 1.85077 1.88227 1.80334 1.99656 1.95286 1.94152 1.91855 1.93772 1.89097 1.90521 1.86782 1.96482 1.91842 1.91376 1.91338 1.89233 1.85790 1.81591 1.96128 1.92824 1.95525 1.93674 1.86779 1.95491 1.90815 1.92490 1.90117 1.90705 1.86535 1.87471 1.88986 1.92619 1.95599 1.94827 1.86853 1.95036 1.88079 1.87077 1.97036 1.89215 1.89626 1.89013 1.92695 1.79600 1.93301 1.97151 1.94103 1.95302 1.92067 1.95779 1.85919 1.88608 1.88307 1.96103 1.89382 1.92940 1.91745 1.89590 1.86380 1.95893 1.92851 1.94718 1.87634 1.86857 1.88067 1.95997 1.95328 1.90175 1.87969 1.88382 1.88257 2.03983 1.94472 1.92581 1.86875 1.82875 1.84263 2.06621 2.06866 2.14508 -1.33469 2.98478 0.89024 0.77262 2.94696 -1.29807 2.92004 -0.30535 3.07953 0.79653 -1.17723 -1.04693 2.95325 0.97949 1.07459 -1.20841 3.10101 -2.67315 -0.68063 1.44654 1.56801 -2.72264 -0.59548 -0.61263 1.37989 -2.77612 0.98345 -1.11102 3.10888 2.95170 0.85723 -1.20605 -1.16566 3.02305 0.95977 1.08344 -3.13628 -1.03974 -0.83912 1.22434 -2.96230 -3.09503 -1.03157 1.06497 1.01565 -3.13873 -1.06651 -3.12587 -0.99707 1.07515 -1.01996 1.10885 -3.10213 -0.59632 -2.71519 1.48333 -2.81672 1.34759 -0.73708 1.37216 -0.74671 -2.83138 3.10641 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0.00036 0.00001 -0.00021 0.00008 0.00019 -0.00029 -0.00033 0.00013 0.00002 0.00025 0.00020 0.00044 -0.00029 0.00019 -0.00020 -0.00042 0.00029 0.00054 -0.00049 0.00011 -0.00002 -0.00016 0.00000 0.00031 0.00003 -0.00027 -0.00018 0.00019 -0.00010 0.00006 -0.00026 0.00011 -0.00002 0.00003 0.00008 0.00016 -0.00034 0.00028 -0.00023 -0.00001 0.00014 -0.00019 -0.00084 0.00013 0.00003 0.00049 0.00034 -0.00016 -0.00032 0.00042 0.00022 -0.00042 0.00030 0.00003 -0.00012 -0.00046 -0.00004 0.00044 0.00011 -0.00014 -0.00005 -0.00004 -0.00013 -0.00002 0.00039 0.00037 -0.00019 -0.00037 -0.00003 -0.00015 0.00038 0.00016 -0.00021 -0.00017 0.00002 -0.00008 0.00031 -0.00052 0.00002 -0.00020 0.00006 0.00015 0.00053 0.00017 0.00029 0.00015 -0.00014 -0.00050 -0.00003 0.00005 0.00024 -0.00029 -0.00014 0.00005 -0.00022 0.00104 0.00099 0.00139 0.00028 0.00023 0.00031 0.00025 -0.00010 -0.00026 -0.00031 -0.00066 0.00088 0.00082 0.00048 -0.00154 -0.00180 -0.00182 -0.00123 -0.00149 -0.00151 -0.00198 -0.00224 -0.00226 -0.00099 -0.00098 -0.00074 -0.00178 -0.00177 -0.00153 -0.00154 -0.00153 -0.00130 -0.00329 -0.00358 -0.00314 -0.00243 -0.00272 -0.00228 -0.00252 -0.00280 -0.00236 0.00078 0.00006 0.00051 0.00102 0.00030 0.00075 0.00123 0.00051 0.00095 0.00127 0.00141 0.00140 0.00133 0.00146 0.00146 0.00131 0.00144 0.00143 0.00025 -0.00006 0.00035 0.00116 0.00084 0.00126 0.00047 0.00016 0.00057 0.00019 -0.00024 -0.00011 -0.00043 -0.00086 -0.00073 0.00002 -0.00040 -0.00027 -0.00097 -0.00067 -0.00078 -0.00095 -0.00065 -0.00076 -0.00112 -0.00082 -0.00093 -0.00140 -0.00139 -0.00114 -0.00181 -0.00181 -0.00155 -0.00171 -0.00171 -0.00145 -0.00013 0.00024 0.00002 -0.00062 -0.00025 -0.00048 -0.00024 0.00013 -0.00010 -0.00155 -0.00162 -0.00176 -0.00108 -0.00114 -0.00128 -0.00148 -0.00154 -0.00168 -0.00281 -0.00283 -0.00270 -0.00292 -0.00294 -0.00281 -0.00263 -0.00265 -0.00251 0.00304 0.00359 0.00360 0.00277 0.00332 0.00333 0.00325 0.00380 0.00381 -0.00103 -0.00130 -0.00076 -0.00061 -0.00088 -0.00034 -0.00095 -0.00122 -0.00068 0.00198 0.00209 0.00198 0.00168 0.00180 0.00169 0.00159 0.00170 0.00159 -0.00263 -0.00376 -0.00296 -0.00292 -0.00405 -0.00325 -0.00281 -0.00395 -0.00315 -0.00067 -0.00052 -0.00098 -0.00018 -0.00003 -0.00049 -0.00021 -0.00006 -0.00052 0.00099 0.00092 0.00156 0.00070 0.00063 0.00127 0.00051 0.00044 0.00108 0.00230 0.00211 0.00188 0.00228 0.00209 0.00186 0.00263 0.00244 0.00221 -0.00192 -0.00196 -0.00153 -0.00156 -0.00183 -0.00187 3.86645 2.80426 1.87447 2.81568 2.65821 2.35334 2.95195 2.99574 2.92669 2.93671 2.91639 2.92917 2.10548 2.95447 2.93286 2.09596 2.96879 2.93920 2.11102 2.95951 2.94238 2.93433 2.95985 2.91837 2.93678 2.09485 2.09686 2.09005 2.09120 2.95625 2.08655 2.09126 2.90094 2.09533 2.08634 2.08486 2.08687 2.88424 2.09831 2.08183 2.08366 2.08578 2.08463 2.92089 2.09533 2.08792 2.08524 2.08718 2.08562 2.08790 2.09274 2.08702 2.89542 2.08699 2.09287 1.89643 2.09908 1.75448 1.88862 1.96282 2.04759 1.88802 1.91861 1.97690 1.81422 1.86286 2.07999 1.84737 1.87063 1.89965 1.93543 1.89618 1.93101 1.91327 1.88794 1.95234 1.95324 1.84676 1.98180 1.85737 1.86188 1.87418 1.93300 1.95937 1.81848 1.94919 1.92421 1.97343 1.85048 1.88246 1.80314 1.99614 1.95315 1.94205 1.91805 1.93783 1.89095 1.90505 1.86782 1.96513 1.91844 1.91349 1.91319 1.89252 1.85780 1.81597 1.96102 1.92836 1.95523 1.93677 1.86787 1.95506 1.90781 1.92519 1.90094 1.90704 1.86549 1.87452 1.88902 1.92632 1.95601 1.94876 1.86887 1.95020 1.88047 1.87118 1.97058 1.89173 1.89657 1.89016 1.92683 1.79554 1.93296 1.97196 1.94114 1.95288 1.92062 1.95775 1.85905 1.88605 1.88346 1.96140 1.89363 1.92903 1.91741 1.89575 1.86418 1.95909 1.92830 1.94701 1.87636 1.86848 1.88098 1.95945 1.95331 1.90155 1.87975 1.88397 1.88310 2.04000 1.94500 1.92596 1.86861 1.82825 1.84260 2.06626 2.06890 2.14479 -1.33483 2.98484 0.89002 0.77367 2.94795 -1.29668 2.92032 -0.30512 3.07983 0.79678 -1.17733 -1.04719 2.95294 0.97884 1.07546 -1.20759 3.10149 -2.67469 -0.68243 1.44472 1.56678 -2.72414 -0.59699 -0.61461 1.37765 -2.77839 0.98247 -1.11200 3.10815 2.94992 0.85546 -1.20758 -1.16721 3.02151 0.95847 1.08015 -3.13986 -1.04287 -0.84156 1.22162 -2.96458 -3.09755 -1.03437 1.06261 1.01643 -3.13867 -1.06601 -3.12485 -0.99676 1.07589 -1.01874 1.10935 -3.10118 -0.59504 -2.71378 1.48472 -2.81539 1.34906 -0.73562 1.37347 -0.74527 -2.82995 3.10667 -0.93009 1.09120 0.97590 -3.06086 -1.03957 -1.10478 1.14165 -3.12025 -3.05442 -0.94588 1.10043 -0.94477 1.16377 -3.07311 1.15114 -3.02350 -0.97720 -0.98550 -2.96055 1.16341 3.06643 1.09137 -1.06785 1.02348 -0.95157 -3.11079 0.92468 -1.21369 3.03310 -3.12771 1.01711 -1.01929 -1.08739 3.05742 1.02103 3.13424 1.01115 -1.09087 -1.09774 3.06236 0.96034 0.97908 -1.14401 3.03716 3.04071 0.91702 -1.12151 1.03055 -1.09314 -3.13167 -1.06320 3.09630 1.05777 -0.79294 1.30119 -2.89002 1.31321 -2.87584 -0.78387 -2.95706 -0.86293 1.22904 2.41134 0.29622 -1.74374 0.33202 -1.78311 2.46011 -1.82376 2.34431 0.30434 3.09325 -1.07356 1.00739 -0.97828 1.13809 -3.06414 1.06446 -3.10235 -1.02140 -0.95593 1.18539 -3.07632 1.15451 -2.98735 -0.96588 -3.10055 -0.95923 1.06225 0.15553 2.22800 -1.95852 2.27813 -1.93259 0.16408 -1.91849 0.15398 2.25065 3.07454 0.95938 -1.23153 0.96202 -1.15314 2.93914 -1.06996 3.09806 0.90715 1.01574 3.10910 -0.96596 -3.10545 -1.01210 1.19602 -1.00620 1.08715 -2.98791 -0.63417 -2.79037 1.45158 1.47591 -0.68029 -2.72153 -2.77402 1.35296 -0.68828 0.23051 -2.99894 2.42533 -0.80412 -1.90674 1.14700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000028 0.007286 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931896e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 52 16 23 23 6 10 11 18 7 13 24 8 14 25 9 12 26 16 19 20 15 21 12 27 28 29 30 15 31 32 17 33 34 35 36 17 37 38 39 40 41 22 42 43 44 45 46 47 48 49 23 50 51 2.0458 1.484 0.9918 1.4899 1.4068 1.2451 1.5622 1.585 1.5486 1.5539 1.5433 1.5499 1.1141 1.5634 1.552 1.1091 1.5711 1.5554 1.117 1.5659 1.5569 1.5529 1.5662 1.5442 1.5539 1.1085 1.1096 1.106 1.1066 1.5644 1.1042 1.1066 1.5351 1.1087 1.104 1.1032 1.1043 1.5263 1.1103 1.1016 1.1026 1.1037 1.1032 1.5456 1.1088 1.1048 1.1034 1.1045 1.1037 1.1048 1.1074 1.1044 1.5319 1.1044 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 10 16 6 6 6 10 10 11 5 5 5 7 7 13 6 6 6 8 8 14 7 7 7 9 9 12 8 8 8 16 16 19 2 2 2 5 5 15 5 5 5 12 12 27 8 8 8 11 11 29 6 6 6 15 15 31 7 7 7 17 17 33 10 10 10 13 13 35 3 3 3 9 9 17 1 1 1 14 14 16 5 5 5 39 39 40 9 9 9 22 22 42 9 9 9 44 44 45 10 10 10 47 47 48 19 19 19 23 23 50 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 52 23 10 11 18 11 18 18 7 13 24 13 24 24 8 14 25 14 25 25 9 12 26 12 26 26 16 19 20 19 20 20 5 15 21 15 21 21 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 13 35 36 35 36 36 9 17 37 17 37 37 14 16 38 16 38 38 39 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 4 22 22 108.6615 120.2837 100.5586 108.1987 112.4653 117.3348 108.1865 109.8804 113.2829 103.927 106.7452 119.1766 105.853 107.1656 108.8451 110.924 108.6365 110.6535 109.6109 108.1379 111.8834 111.8918 105.8108 113.5608 106.4152 106.6665 107.3995 110.7715 112.2562 104.19 111.6661 110.2373 113.044 106.0413 107.8463 103.3237 114.3943 111.8907 111.2407 109.9246 111.0232 108.3448 109.1604 107.0179 112.5759 109.9172 109.6502 109.6285 108.4226 106.4496 104.0442 112.373 110.4802 112.0276 110.967 107.0163 112.0078 109.329 110.2889 108.9292 109.2658 106.8765 107.4128 108.2809 110.3626 112.0698 111.6275 107.0588 111.7475 107.7612 107.1871 112.8932 108.4123 108.6479 108.2966 110.4058 102.9033 110.753 112.9593 111.2127 111.8999 110.0462 112.173 106.5235 108.0642 107.8919 112.3587 108.5077 110.5464 109.8617 108.6273 106.7879 112.2387 110.4956 111.5652 107.5064 107.061 107.7545 112.2978 111.9149 108.9624 107.6982 107.9348 107.8635 116.8737 111.4241 110.3407 107.0714 104.7794 105.5748 118.3851 118.5256 122.904 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 52 52 52 23 23 23 16 16 10 10 10 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 6 6 6 10 10 10 11 11 11 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 14 14 14 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 19 19 19 20 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 2 2 2 5 5 5 21 21 21 2 2 2 5 5 5 15 15 15 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 3 9 9 9 37 37 37 9 9 9 42 42 42 43 43 43 19 19 50 50 51 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 10 10 10 16 16 16 23 23 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 5 15 21 9 17 37 4 22 7 13 24 7 13 24 7 13 24 2 15 21 2 15 21 2 15 21 12 27 28 12 27 28 12 27 28 39 40 41 39 40 41 39 40 41 8 14 25 8 14 25 8 14 25 15 31 32 15 31 32 15 31 32 9 12 26 9 12 26 9 12 26 17 33 34 17 33 34 17 33 34 16 19 20 16 19 20 16 19 20 11 29 30 11 29 30 11 29 30 3 17 37 3 17 37 3 17 37 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 13 35 36 13 35 36 13 35 36 47 48 49 47 48 49 47 48 49 8 29 30 8 29 30 8 29 30 10 35 36 10 35 36 10 35 36 1 16 38 1 16 38 1 16 38 1 14 38 1 14 38 1 14 38 23 50 51 23 50 51 23 50 51 3 4 3 4 3 -76.4718 171.0154 51.0072 44.268 168.8485 -74.3741 167.3062 -17.4952 176.444 45.6378 -67.4504 -59.9848 169.209 56.1208 61.5693 -69.2369 177.6749 -153.1604 -38.997 82.8808 89.8406 -155.996 -34.1182 -35.1014 79.062 -159.0602 56.3476 -63.6568 178.1258 169.1201 49.1157 -69.1017 -66.7876 173.2079 54.9906 62.0767 -179.6955 -59.5725 -48.0783 70.1495 -169.7275 -177.3324 -59.1046 61.0183 58.1924 -179.8359 -61.1068 -179.0994 -57.1276 61.6015 -58.4396 63.5322 -177.7387 -34.1664 -155.5688 84.9884 -161.3863 77.2113 -42.2315 78.619 -42.7835 -162.2262 177.9844 -53.2866 62.5007 55.8487 -175.4223 -59.635 -63.3261 65.4028 -178.8098 -175.0163 -54.1811 63.0561 -54.1066 66.7286 -176.0342 65.9541 -173.2107 -55.9735 -56.4091 -169.5885 66.7037 175.7476 62.5682 -61.1397 58.7052 -54.4742 -178.182 53.0603 -69.4593 173.8489 -179.1007 58.3797 -58.3121 -62.2051 175.2753 58.5836 179.5861 57.9207 -62.5032 -62.8601 175.4745 55.0506 56.1111 -65.5543 174.0218 174.3086 52.6339 -64.1572 59.1078 -62.5669 -179.358 -60.832 177.4933 60.7022 -45.2709 74.715 -165.4314 75.409 -164.6051 -44.7516 -169.2765 -49.2906 70.563 137.9856 16.7662 -100.1154 18.8645 -102.3549 140.7635 -104.6795 134.1011 17.2195 177.2894 -61.4359 57.7631 -56.0165 65.2583 -175.5428 61.0436 -177.6816 -58.4827 -54.8839 67.798 -176.3737 66.0522 -171.2659 -55.4375 -177.7394 -55.0575 60.7709 9.0621 127.871 -112.0449 130.6943 -110.4967 9.5874 -109.7603 9.0487 129.1328 176.1967 54.998 -70.5056 55.1303 -66.0683 168.428 -61.292 177.5094 52.0057 58.1409 178.0855 -55.435 -177.9698 -58.0251 68.4543 -57.6807 62.2639 -171.2566 -36.467 -159.9971 83.062 84.4324 -39.0977 -156.0386 -159.0908 77.3792 -39.5617 13.3173 -171.7145 139.0488 -45.9831 -109.143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1054999999997 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3619478 0.1263682 0.1011652 -9.96163 -9.95586 -9.93634 -9.91865 -9.91658 -9.91315 -9.91207 -9.91164 -9.91075 -9.90335 -9.90297 -9.90055 -9.89799 -9.89112 -9.88782 -9.88751 -9.88476 -1.02737 -0.94974 -0.94828 -0.81190 -0.78747 -0.76951 -0.73604 -0.71945 -0.71028 -0.68054 -0.67350 -0.65801 -0.63950 -0.63072 -0.60756 -0.59128 -0.57542 -0.56735 -0.54165 -0.52216 -0.51150 -0.50121 -0.49209 -0.46662 -0.45775 -0.44494 -0.44008 -0.43927 -0.42751 -0.41496 -0.41288 -0.40652 -0.39804 -0.39176 -0.38405 -0.37815 -0.37472 -0.37136 -0.36441 -0.35954 -0.35650 -0.35131 -0.34694 -0.34249 -0.33633 -0.33264 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -5.2250 -4.3132 -0.6898 6.8103 -203.6239 -148.1714 -144.8195 -10.8943 5.4398 1.2343 -38.0857 17.3669 20.7188 -10.8943 5.4398 1.2343 -230.8037 -126.4845 6.2613 -44.0498 -81.8916 -18.2836 -3.5556 -26.2558 3.3857 -1.9129 -11314.7030 -2643.3136 -787.8861 -299.5701 204.1713 -255.4823 19.4955 -8.8763 41.6932 -1809.3243 -1572.3153 -557.9073 11.0114 -13.7046 -94.9628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1054999999997 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507235 0.1234212 0.0984689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19110 NPrTT= 94516 LenC2= 17152 LenP2D= 54410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 7.34D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -978.639379456750 -978.674007112767 -0.034627656017 -979.027927373908 -0.353920261141 -977.398243596209 1.629683777699 -978.998015482599 -1.599771886389 -979.189472133402 -0.191456650803 -979.190489659990 -0.001017526588 -979.191102606706 -0.000612946716 -979.191156411342 -0.000053804637 -979.191157915166 -0.000001503824 -979.191158201988 -0.000000286821 -979.191158219928 -0.000000017941 -979.191158221649 -0.000000001721 -979.191158221721 -0.000000000071 -979.191158221805 -0.000000000084 -979.191158222 15 9.665630189543e+02 -6.562877397407e+03 2.472940656555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=890504239. IVT= 274419 IEndB= 274419 NGot= 2818572288 MDV= 1940262405 LenX= 1940262405 LenY= 1940178443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.05568296e+00 -1.69694486e+00 -2.71402028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011540165 0.019315404 -0.006171174 -0.025712662 0.001494641 0.020475925 0.005799757 0.031365950 0.014129367 0.028462330 0.008914678 0.000062728 0.009585528 -0.005514790 -0.001576118 0.008375959 0.001191009 0.008008132 0.001276526 -0.004255693 -0.005014435 -0.000310328 0.000254171 0.005403138 -0.007369685 -0.007473706 0.004940319 0.005638056 0.012282016 -0.009197813 -0.000069103 0.002045084 -0.001569652 0.001334614 0.000854340 0.001855216 0.001922954 0.009118591 0.001168780 -0.002270488 -0.003244614 -0.000715394 -0.005272346 0.005771357 0.001936936 -0.020524067 0.002798138 0.001217827 -0.002080316 -0.008270734 0.000608060 -0.001306024 0.003798454 -0.003590653 -0.007137723 -0.001638945 -0.003257004 0.001329392 0.002023709 -0.000883469 0.002429093 -0.001852432 -0.004005667 -0.002949592 -0.008207942 -0.006090675 -0.000452539 -0.025999701 -0.003543949 0.000217441 -0.003762567 -0.007824819 -0.001128324 -0.002740565 0.009087657 0.000555892 0.003408188 -0.009006370 -0.002029300 0.002178441 -0.007780709 -0.002883188 -0.008463399 0.002247313 0.001070096 -0.001158908 0.007593490 0.004327839 -0.004895733 -0.003447123 0.002194669 0.006211389 -0.001389730 0.002966211 0.001694502 0.006176620 0.001530316 0.000956833 -0.006560895 -0.000736091 0.004205138 0.002459053 -0.005165551 -0.004413500 0.002745403 -0.004268839 -0.000008162 -0.004507399 -0.004294443 -0.000055919 -0.006955931 0.001392669 -0.002057498 0.004631574 -0.004382674 0.003882177 0.001363174 -0.003910773 -0.003623923 0.000276193 0.007596791 -0.000564373 0.000242841 -0.003582079 0.002230002 -0.006516624 -0.003586792 -0.004516749 0.002065090 -0.004420520 0.004311406 0.003620956 -0.002995061 -0.005391557 -0.000258390 0.006268580 0.001345312 0.000132743 0.005224230 0.002582421 -0.004855352 0.002883767 -0.007647893 -0.002917832 -0.004274118 0.004318753 0.001975163 0.006487355 -0.002850348 -0.000237163 0.004819884 -0.002503052 0.005084647 -0.002117488 -0.017439403 -0.001634005 0.031365950 0.007118901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.206869170091 -979.206987831628 -0.000118661537 -979.206981503106 0.000006328522 -979.206989457301 -0.000007954195 -979.206989614797 -0.000000157497 -979.206989709094 -0.000000094297 -979.206989713060 -0.000000003966 -979.206989713196 -0.000000000136 -979.206989713238 -0.000000000042 -979.206989713 9 9.653488487012e+02 -6.517304651153e+03 2.451006493490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=890504239. IVT= 274419 IEndB= 274419 NGot= 2818572288 MDV= 1940262405 LenX= 1940262405 LenY= 1940178443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801825 -18.759252 -18.754697 -10.029747 -9.979246 -9.965742 -9.962101 -9.941790 -9.926626 -9.922872 -9.920780 -9.917888 -9.915729 -9.915218 -9.908937 -9.907934 -9.904864 -9.902070 -9.898353 -9.896258 -9.893834 -9.884261 -1.001859 -0.933877 -0.927855 -0.806673 -0.779790 -0.760118 -0.730597 -0.713160 -0.704086 -0.677728 -0.671634 -0.654076 -0.636940 -0.626653 -0.607303 -0.587517 -0.567678 -0.563327 -0.537409 -0.517487 -0.508205 -0.493146 -0.484369 -0.459277 -0.450491 -0.440456 -0.436857 -0.436494 -0.423346 -0.411831 -0.408245 -0.402694 -0.396921 -0.388215 -0.380595 -0.375859 -0.372764 -0.369700 -0.362195 -0.356739 -0.356433 -0.348674 -0.345283 -0.341017 -0.335552 -0.331112 -0.324250 -0.319026 -0.314966 -0.313536 -0.309580 -0.306153 -0.304397 -0.295867 -0.283901 -0.279986 -0.278693 -0.273774 -0.263711 -0.258381 -0.249660 -0.236462 -0.231089 -0.220497 -0.217283 -0.056829 -0.048527 0.027989 0.028993 0.034500 0.050399 0.061471 0.063766 0.065627 0.072454 0.078120 0.081066 0.084874 0.087793 0.089891 0.099502 0.103044 0.104815 0.109148 0.113289 0.116416 0.117896 0.123355 0.124139 0.126824 0.136787 0.136970 0.139119 0.142288 0.147938 0.150526 0.156087 0.162238 0.164240 0.172092 0.175597 0.178821 0.182293 0.187241 0.189368 0.192716 0.194249 0.199883 0.206618 0.210060 0.213502 0.215882 0.219263 0.223529 0.226051 0.232234 0.236372 0.240507 0.252098 0.255809 0.268863 0.276076 0.280547 0.286749 0.291416 0.297240 0.299700 0.305977 0.309646 0.314586 0.319884 0.330912 0.338860 0.339725 0.347292 0.348742 0.355550 0.360042 0.364919 0.376064 0.384462 0.391726 0.395774 0.402270 0.407526 0.415469 0.417131 0.418094 0.429980 0.433553 0.439560 0.448060 0.451101 0.453409 0.468256 0.470391 0.480447 0.482187 0.486393 0.499699 0.506296 0.510177 0.512935 0.524165 0.530840 0.536227 0.548081 0.551871 0.566592 0.581374 0.587777 0.596656 0.607709 0.613257 0.623325 0.642214 0.652019 0.663923 0.678990 0.720511 0.734052 0.767165 0.791901 0.804640 0.819923 0.831507 0.844239 0.849473 0.854542 0.862778 0.879685 0.893639 0.906861 0.914654 0.923545 0.944078 0.953940 0.956176 0.963021 0.974004 0.986391 0.987398 0.997236 1.012231 1.018672 1.038395 1.043524 1.061997 1.073095 1.086990 1.091692 1.098991 1.102751 1.118358 1.124536 1.147368 1.149296 1.157970 1.168029 1.179100 1.194964 1.199990 1.203898 1.215649 1.231435 1.242525 1.250565 1.261460 1.277825 1.288431 1.310375 1.339927 1.354143 1.386021 1.402632 1.447707 1.467086 1.467729 1.547568 1.606854 1.653150 1.702157 1.795177 1.814154 7.298117 22.390724 22.442902 22.504680 22.556178 22.576138 22.588538 22.609397 22.621814 22.634697 22.649282 22.659919 22.662552 22.676444 22.684649 22.697730 22.720920 22.743633 22.751734 22.758524 41.525936 41.568747 41.572950 29.114831 29.117485 29.116767 15.957356 15.957915 15.958214 15.960891 15.958459 15.955839 15.957599 15.956457 15.956646 15.958084 15.955928 15.956334 15.956759 15.956727 15.955404 15.957333 15.955357 15.956663 15.955690 2.489544 2.716400 2.487254 1.325279 1.381306 1.176184 1.354393 1.152619 1.503857 1.262207 1.448637 1.434702 1.391818 1.408927 1.451458 1.398716 1.602575 1.412129 1.360712 1.528798 1.273959 1.426354 1.320815 1.196545 1.143868 1.183601 1.046800 1.149382 1.217553 1.100985 1.254716 1.185374 1.240178 1.209320 1.297205 1.318852 1.368873 1.379453 1.217476 1.197745 1.122105 1.296488 1.464060 1.174043 1.263352 1.265690 1.384530 1.247048 1.356064 1.326717 1.485167 1.223459 1.581549 1.294925 1.412025 1.468219 1.631359 1.377301 1.742820 1.671534 2.067605 0.774432 0.996143 2.343072 2.155412 1.454923 2.100067 0.936619 1.322591 1.142931 0.933235 0.760595 1.097735 1.281557 1.117217 1.128575 0.945312 1.139216 1.189178 1.167684 1.188061 1.296245 1.409541 1.184753 1.405146 1.488572 1.255540 1.218961 1.277479 1.076501 1.331246 1.390655 1.149793 1.431716 1.133231 1.323212 1.365127 1.314527 1.419958 1.450740 1.361863 1.399680 1.342886 1.370745 1.447842 1.361670 1.482662 1.343928 1.428875 1.440670 1.331514 1.370159 1.431943 1.482808 1.560047 1.403270 1.484907 1.620156 1.768834 1.729967 1.669634 1.466434 1.568792 1.728412 1.490269 1.618034 1.562870 1.640056 1.776494 1.650557 1.897883 1.683042 2.018596 1.908533 1.778028 1.732517 1.950138 1.941429 1.879063 1.864509 2.305765 1.798919 1.933541 2.370181 2.376521 2.007062 2.312675 2.359934 2.267979 1.943262 1.964567 2.045719 2.155254 1.895069 1.926043 1.622061 1.778588 2.178935 1.762702 2.183201 2.047721 2.405244 2.036941 2.274475 1.906567 2.124126 1.952777 2.204772 2.116021 2.070388 1.981128 2.105905 2.127957 2.122430 1.962538 2.099005 1.911383 2.011596 2.265507 2.276960 2.234886 2.414591 2.438769 2.397110 2.232869 2.678938 2.658974 2.702739 2.736517 2.599921 2.875872 2.713176 2.680764 3.025425 2.864334 2.977594 2.898549 2.943100 2.744618 2.930030 2.882494 2.940150 3.035742 2.876050 3.003595 2.798163 2.831208 2.933000 2.898907 2.822366 2.695972 2.828849 2.748633 2.696774 2.737941 2.724217 2.814453 2.736094 2.851136 2.736619 2.837365 2.723152 2.822349 2.916300 2.897599 2.880566 2.855320 2.850739 2.954204 2.877631 2.837706 2.908475 2.995411 2.966985 2.952875 3.010053 3.358699 3.003378 3.206463 3.517118 3.460196 4.766028 5.189260 5.241873 3.359221 57.410821 57.409132 57.414468 57.410120 57.410969 57.408429 57.409301 57.400943 57.395640 57.396635 57.378399 57.390462 57.389867 57.398951 57.378056 57.394195 57.400076 57.399387 57.394343 105.847346 105.843782 105.840011 9.653488487012D+02 PT7869S Fri Sep 1 14:42:10 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21235 0.76774 1.29227 1.06801 1.30062 0.45670 0.28380 0.48836 0.03389 0.02925 0.03059 1.13228 0.85944 0.94149 0.91935 1.18001 1.00667 1.28263 0.42072 0.21018 0.48124 1.13225 0.85938 0.94245 0.88191 1.03202 1.20934 1.23080 0.16844 0.31425 0.41528 1.13250 0.85916 0.97705 0.84711 1.06688 1.31054 1.01035 0.20210 0.43457 0.35702 1.17434 0.81383 0.71809 0.53438 0.86537 0.86759 0.85444 -0.06841 -0.02069 -0.10736 1.17428 0.81388 0.71717 0.61309 0.87256 0.86630 0.90170 0.06544 0.03217 0.15761 1.17427 0.81388 0.71858 0.58895 0.87381 0.85516 0.90960 0.03943 0.03584 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21386 0.76592 1.28702 1.05556 1.30486 0.47214 0.29847 0.50751 0.03400 0.02862 0.03217 1.13237 0.85937 0.94600 0.92934 1.15755 1.02723 1.24586 0.42564 0.25313 0.47741 1.13241 0.85923 0.95109 0.90902 1.01021 1.16566 1.23812 0.20306 0.31470 0.43421 1.13254 0.85913 0.97900 0.85619 1.05498 1.30076 1.01648 0.20908 0.43863 0.36331 1.17438 0.81385 0.71779 0.54160 0.85273 0.85878 0.85592 -0.08157 -0.03092 -0.09658 1.17433 0.81390 0.71625 0.62737 0.86394 0.85674 0.89405 0.06129 0.03666 0.14713 1.17431 0.81390 0.71770 0.60078 0.86829 0.84976 0.90311 0.04229 0.03484 0.13998 1.17435 0.81394 0.71505 0.64060 0.84828 0.86623 0.89103 -0.01073 0.04071 0.11376 1.17437 0.81385 0.71541 0.57784 0.86437 0.84248 0.86162 -0.00659 -0.06409 -0.15087 1.17456 0.81377 0.73918 0.53419 0.78392 0.84811 0.83844 -0.00638 0.07688 -0.01831 1.17429 0.81409 0.71792 0.68396 0.86097 0.89349 0.90494 0.12550 0.15769 0.20545 1.17426 0.81410 0.71682 0.68013 0.86227 0.88182 0.91925 0.09494 0.17061 0.22145 1.17428 0.81418 0.71953 0.65266 0.84775 0.89607 0.91661 0.09394 0.18718 0.24441 1.17428 0.81408 0.72145 0.65481 0.84163 0.90433 0.92264 0.02990 0.17051 0.20085 1.17429 0.81414 0.72129 0.64702 0.87944 0.84857 0.93067 0.13847 0.09566 0.23797 1.17448 0.81385 0.73993 0.58697 0.69676 0.90261 0.93633 -0.01506 -0.01020 0.19603 1.17451 0.81390 0.71841 0.82876 0.86339 0.75102 0.92192 0.12841 0.11400 0.32231 1.17422 0.81423 0.72109 0.72142 0.92393 0.92576 0.86435 0.22032 0.27581 0.15190 1.17428 0.81411 0.71913 0.66212 0.85670 0.90455 0.90246 0.07892 0.19893 0.20751 1.17420 0.81422 0.71717 0.75386 0.93359 0.92365 0.86508 0.25496 0.24924 0.15083 1.17424 0.81424 0.72455 0.71407 0.92655 0.91553 0.87292 0.27937 0.23969 0.15554 1.17423 0.81419 0.72412 0.65073 0.88160 0.86949 0.93813 0.10696 0.14852 0.23668 1.17465 0.81395 0.80319 0.26990 0.85982 0.84320 0.72478 0.02081 0.13848 0.16720 0.51710 0.26569 0.51823 0.22969 0.51336 0.29490 0.51596 0.26583 0.51439 0.28489 0.51693 0.25133 0.51690 0.27272 0.51675 0.25888 0.51542 0.26099 0.51093 0.25319 0.51373 0.23580 0.51096 0.24171 0.51576 0.26838 0.51376 0.23234 0.51213 0.16889 0.51305 0.24338 0.51046 0.26762 0.51553 0.27568 0.51446 0.26516 0.51534 0.24449 0.51316 0.25909 0.51150 0.26279 0.51060 0.23883 0.51124 0.26393 0.51187 0.27452 0.50861 0.24516 0.50718 0.23692 0.50692 0.23260 0.49130 0.18390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.000137 -0.453915 -0.217702 -0.210096 0.394027 -0.191662 -0.144949 -0.093226 0.371616 0.215636 -0.538315 -0.535656 -0.546610 -0.434473 -0.487519 -0.021709 -0.636640 -0.793022 -0.518707 -0.836804 -0.816689 -0.544646 0.184027 0.217213 0.252082 0.191736 0.218210 0.200718 0.231745 0.210381 0.224371 0.223594 0.235877 0.250476 0.247328 0.215859 0.253906 0.318974 0.243566 0.221920 0.208789 0.220385 0.240167 0.227743 0.225705 0.250569 0.224826 0.213608 0.246231 0.255902 0.260489 0.324803 0.00000 -2.25301044e+00 -1.85425759e+00 -4.98716625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7266 -4.7131 -1.2676 7.5242 -202.1030 -149.3806 -145.2539 -11.4332 4.8104 2.0225 -36.5239 16.1985 20.3253 -11.4332 4.8104 2.0225 -264.3733 -134.2434 2.3575 -47.5519 -95.1966 -40.2874 -3.7420 -27.5685 1.9290 -1.7352 -11430.2355 -2737.2312 -796.8087 -266.7087 142.9772 -281.9630 20.8488 -10.8581 42.0731 -1852.7577 -1607.5154 -576.6911 30.2293 -11.1336 -101.9724 0 -979.2069897 9.725E-9 5.791E-5 -27.1545961,12.0432187,15.1113774,-8.5002979,3.5764413,1.5036465 C01 [X(C19H29Br1O3)] -2.2530104 -1.8542576 -0.4987166 @ 0.000035873 0.000051967 -0.000002964 -0.000071450 0.000122489 -0.000009191 0.000173035 0.000067419 0.000141474 0.000167879 -0.000011858 0.000030404 0.000191045 -0.000050524 0.000002705 -0.000115417 0.000031149 -0.000033726 0.000062251 -0.000041795 0.000092516 -0.000011682 -0.000042851 -0.000050361 -0.000042142 -0.000082956 0.000177271 -0.000029916 0.000023109 -0.000030299 -0.000041446 -0.000014151 -0.000008614 0.000095157 -0.000022985 -0.000051975 -0.000049858 -0.000010621 0.000063116 -0.000007946 0.000045973 0.000001567 0.000048131 0.000154773 -0.000019058 -0.000162710 0.000161852 -0.000131026 -0.000065885 -0.000163375 0.000028660 0.000016450 0.000023772 0.000094113 -0.000000662 -0.000027567 -0.000076484 -0.000015627 -0.000022303 -0.000043554 -0.000027046 -0.000101447 -0.000083693 -0.000081756 -0.000115493 -0.000096602 -0.000159611 0.000057165 -0.000022994 0.000009035 -0.000022112 -0.000049505 -0.000015937 -0.000016888 0.000014537 0.000011964 0.000015403 -0.000043668 -0.000025486 0.000020862 -0.000014544 0.000010884 -0.000018884 -0.000003851 0.000010744 -0.000024991 -0.000021636 0.000024217 0.000012604 0.000000611 0.000012895 -0.000023748 -0.000021571 -0.000004487 0.000028019 0.000019040 0.000007011 -0.000022643 -0.000023463 0.000014290 0.000004526 0.000005104 0.000006764 -0.000071967 0.000034926 -0.000012355 -0.000013062 0.000015281 -0.000005632 -0.000050277 -0.000008765 0.000052354 0.000036813 0.000000080 -0.000009163 0.000018296 0.000003386 -0.000028150 0.000012019 -0.000006902 -0.000055309 0.000025303 -0.000022741 0.000001820 0.000015728 0.000016049 -0.000015857 -0.000003496 0.000049359 -0.000005302 -0.000000947 0.000018086 -0.000031638 -0.000007549 -0.000009349 -0.000009933 0.000007598 -0.000008966 0.000039808 0.000038542 0.000025086 0.000038079 0.000022629 0.000021203 0.000003730 0.000032338 0.000023696 0.000010019 0.000018913 0.000007977 0.000034108 -0.000005076 0.000027772 0.000024862 -0.000059691 -0.000018518 356.1054999999997 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000159972 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1054999999997 0 1 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12027.inp" -scrdir="/scratch/" chk=000159972-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000159972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000127 0.075519 0.016858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.100641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.7423006363 289 663 289 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H29BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1054999999997 AuxInfo=1/0/N:20,18,21,12,13,22,19,11,15,14,7,8,6,17,23,16,9,5,10,1,4,2,3/CRV:15.3,21.1/rA:52BrOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;s2s5;s5;s8s11;s6;s7;s10s13;s3s9;s1s14s16;s5;s9;s9;s10;s19;s3s4s22;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507235 0.1234212 0.0984689 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19110 NPrTT= 94516 LenC2= 17152 LenP2D= 54410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 7.34D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 279 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -978.679901122343 -978.671744489079 0.008156633264 -979.011800794299 -0.340056305221 -977.308432390887 1.703368403412 -979.023103167636 -1.714670776749 -979.203049995344 -0.179946827708 -979.205190317096 -0.002140321751 -979.207009206581 -0.001818889486 -979.207122508136 -0.000113301555 -979.207124640091 -0.000002131955 -979.207124864993 -0.000000224902 -979.207124882517 -0.000000017524 -979.207124885142 -0.000000002625 -979.207124885477 -0.000000000336 -979.207124885511 -0.000000000034 -979.207124885522 -0.000000000011 -979.207124886 16 9.653483806738e+02 -6.517304439496e+03 2.451006633301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=890503567. IVT= 273747 IEndB= 273747 NGot= 2818572288 MDV= 1940263077 LenX= 1940263077 LenY= 1940179115 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571475 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=890245128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 157 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.61D+02 3.88D+00. AX will form 157 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 8.47D+01 2.21D+00. 156 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.11D-01 6.13D-02. 156 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.82D-04 8.01D-04. 75 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.78D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.62D-12 8.26D-08. 1 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.65D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.393 2.970 226.630 -1.720 -1.340 167.204 399.376 18.138 374.907 -9.628 -7.617 309.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6080S Fri Sep 1 15:39:17 2017 -18.80182 -18.75926 -18.75470 -10.02974 -9.97924 -9.96574 -9.96209 -9.94180 -9.92662 -9.92289 -9.92077 -9.91790 -9.91574 -9.91522 -9.90895 -9.90793 -9.90487 -9.90207 -9.89835 -9.89625 -9.89383 -9.88426 -1.00186 -0.93388 -0.92786 -0.80668 -0.77979 -0.76011 -0.73060 -0.71316 -0.70409 -0.67773 -0.67163 -0.65407 -0.63694 -0.62665 -0.60730 -0.58752 -0.56768 -0.56333 -0.53741 -0.51748 -0.50821 -0.49314 -0.48437 -0.45928 -0.45050 -0.44046 -0.43686 -0.43649 -0.42334 -0.41183 -0.40824 -0.40269 -0.39692 -0.38821 -0.38059 -0.37586 -0.37276 -0.36970 -0.36219 -0.35674 -0.35643 -0.34867 -0.34528 -0.34102 -0.33555 -0.33111 -0.32425 -0.31902 -0.31497 -0.31354 -0.30958 -0.30615 -0.30440 -0.29586 -0.28390 -0.27998 -0.27869 -0.27377 -0.26371 -0.25838 -0.24966 -0.23646 -0.23108 -0.22050 -0.21729 -0.05682 -0.04853 0.02799 0.02900 0.03450 0.05040 0.06147 0.06376 0.06562 0.07246 0.07813 0.08107 0.08487 0.08779 0.08989 0.09950 0.10304 0.10481 0.10915 0.11328 0.11642 0.11791 0.12335 0.12414 0.12683 0.13679 0.13698 0.13912 0.14229 0.14794 0.15052 0.15609 0.16224 0.16424 0.17209 0.17561 0.17882 0.18230 0.18725 0.18936 0.19272 0.19425 0.19989 0.20662 0.21006 0.21351 0.21588 0.21927 0.22353 0.22606 0.23224 0.23638 0.24051 0.25210 0.25581 0.26887 0.27608 0.28056 0.28675 0.29143 0.29725 0.29970 0.30597 0.30965 0.31459 0.31989 0.33092 0.33886 0.33972 0.34729 0.34873 0.35554 0.36003 0.36492 0.37606 0.38447 0.39171 0.39578 0.40227 0.40752 0.41547 0.41713 0.41809 0.42998 0.43354 0.43954 0.44804 0.45109 0.45340 0.46822 0.47028 0.48041 0.48219 0.48637 0.49970 0.50626 0.51019 0.51293 0.52412 0.53083 0.53622 0.54808 0.55186 0.56661 0.58134 0.58776 0.59667 0.60771 0.61324 0.62333 0.64221 0.65201 0.66391 0.67898 0.72047 0.73405 0.76716 0.79190 0.80462 0.81994 0.83150 0.84424 0.84946 0.85454 0.86278 0.87969 0.89364 0.90685 0.91465 0.92354 0.94409 0.95394 0.95616 0.96301 0.97402 0.98639 0.98739 0.99723 1.01222 1.01867 1.03840 1.04353 1.06200 1.07309 1.08698 1.09170 1.09899 1.10276 1.11836 1.12454 1.14737 1.14930 1.15798 1.16804 1.17910 1.19495 1.19999 1.20390 1.21564 1.23141 1.24253 1.25056 1.26146 1.27781 1.28845 1.31037 1.33991 1.35414 1.38602 1.40263 1.44771 1.46706 1.46773 1.54757 1.60685 1.65315 1.70215 1.79518 1.81414 7.29824 22.39072 22.44290 22.50468 22.55618 22.57614 22.58854 22.60940 22.62182 22.63470 22.64929 22.65992 22.66256 22.67645 22.68465 22.69773 22.72092 22.74362 22.75172 22.75852 41.52594 41.56874 41.57295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.000063 -0.453903 -0.217798 -0.210100 0.392680 -0.191673 -0.144734 -0.093531 0.370875 0.216104 -0.537727 -0.535351 -0.546700 -0.434416 -0.487179 -0.021248 -0.636592 -0.792702 -0.518549 -0.836728 -0.816790 -0.544631 0.183978 0.217264 0.252117 0.191838 0.218133 0.200656 0.231710 0.210350 0.224388 0.223595 0.235888 0.250453 0.247244 0.215771 0.253830 0.318956 0.243566 0.221912 0.208783 0.220348 0.240179 0.227783 0.225725 0.250552 0.224827 0.213549 0.246230 0.255882 0.260473 0.324775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O C C C C C C C C C C C C C C C C C C C -0.000063 -0.129128 -0.217798 -0.210100 0.392680 0.025591 0.107384 0.098307 0.370875 0.216104 -0.118938 -0.093291 -0.098717 0.051925 -0.024163 0.232582 -0.317636 -0.118442 -0.058021 -0.132668 -0.132184 -0.028276 0.183978 0.00000 -2.52835945e+00 -1.41678486e+00 -6.01799251e-01 2.72393337e+02 2.97027535e+00 2.26630417e+02 -1.72042906e+00 -1.34012290e+00 1.67203677e+02 -8.3216 0.0007 0.0008 0.0009 2.3429 7.7730 32.8579 44.7741 62.8231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6930 44.6885 62.8093 75.3635 91.5318 94.7823 122.8793 136.3121 143.3401 174.6047 187.5534 206.1959 209.6294 228.6799 233.6522 246.4103 267.8074 280.0708 282.9263 293.0409 306.6509 315.8545 328.1546 361.0028 372.7206 377.2374 386.0383 407.3761 420.4743 436.3912 464.6098 486.3529 495.0644 500.2630 525.3628 535.3963 555.9549 568.1741 572.3520 619.6241 681.2015 700.9323 711.9319 751.6218 773.5311 789.1091 814.9564 828.0360 838.1074 849.4580 887.2962 896.3986 902.8539 920.4946 932.0545 944.2381 963.9615 977.6866 983.0003 993.7288 997.4109 1009.0621 1025.2900 1027.1958 1040.4250 1054.3474 1069.9769 1078.0073 1083.7297 1091.7134 1115.6431 1117.7329 1129.5523 1139.5145 1142.6947 1150.7575 1156.4016 1165.7765 1177.3992 1190.5839 1202.1395 1215.2797 1219.9329 1228.5989 1232.3962 1247.0968 1250.8665 1268.8253 1276.3722 1278.9807 1285.5167 1286.7363 1300.4222 1309.9832 1313.7996 1321.6526 1326.4687 1327.5234 1330.7496 1334.6766 1344.5534 1355.8811 1360.1986 1362.4605 1388.1357 1397.5468 1402.5569 1442.4704 1455.3317 1463.8060 1467.1684 1468.4482 1469.8584 1470.9510 1473.5722 1477.6913 1482.7808 1489.7893 1491.8873 1496.6504 1660.7121 2903.1689 2923.2026 2958.5809 2971.8315 2973.5326 2976.2963 2979.8002 2989.3708 2990.2807 2992.9542 2994.4889 3000.2692 3001.0528 3015.9721 3016.9901 3043.8899 3048.9448 3050.8289 3060.5940 3060.8512 3065.7082 3081.3061 3081.8072 3082.6008 3086.0497 3086.8816 3088.2486 3097.9147 3540.3454 4.8507 4.5013 3.8240 2.4297 7.0640 5.1523 5.8557 2.4419 1.9288 2.3955 3.0150 1.8546 1.7912 3.1068 1.9332 2.6489 1.2984 2.6447 1.6400 1.3442 2.9004 2.9161 2.3941 2.9955 2.4111 3.8429 3.1143 3.3071 3.8215 3.1029 3.1736 3.5247 3.2388 2.6522 2.8230 3.1580 3.4407 4.2589 3.7882 4.1611 2.7447 3.4704 3.0131 3.9593 3.1657 1.5983 2.1494 1.9269 2.4063 2.2838 2.2462 2.0347 2.1066 1.8446 1.7195 2.0094 2.0418 2.5741 2.2380 2.7217 1.9277 2.1394 2.4363 1.8791 1.8786 2.3976 1.8031 2.1299 2.0584 2.0454 2.4068 2.3412 2.0406 1.6594 2.3914 2.9694 1.8040 1.7084 2.1288 1.6886 1.8153 1.6139 1.7252 1.6336 1.5284 1.4096 1.5050 1.5836 1.3940 1.3565 1.4541 1.3953 1.3102 1.3885 1.3977 1.8410 1.3767 1.3703 1.4922 1.3797 1.4097 1.3820 1.4725 1.4146 1.2159 1.1934 1.2022 1.0713 1.0721 1.0777 1.0714 1.0864 1.0651 1.0610 1.0734 1.0688 1.0575 1.0827 1.0580 1.0565 12.1390 1.0812 1.0800 1.0589 1.0387 1.0718 1.0782 1.0735 1.0672 1.0572 1.0605 1.0416 1.0642 1.0401 1.0971 1.0667 1.0987 1.0984 1.1006 1.0956 1.0968 1.0978 1.0960 1.1004 1.1016 1.0953 1.0979 1.0956 1.0981 1.0657 0.0031 0.0053 0.0089 0.0081 0.0349 0.0273 0.0521 0.0267 0.0233 0.0430 0.0625 0.0465 0.0464 0.0957 0.0622 0.0948 0.0549 0.1222 0.0773 0.0680 0.1607 0.1714 0.1519 0.2300 0.1974 0.3222 0.2734 0.3234 0.3981 0.3482 0.4036 0.4912 0.4677 0.3911 0.4591 0.5334 0.6266 0.8100 0.7312 0.9413 0.7504 1.0046 0.8998 1.3179 1.1160 0.5864 0.8411 0.7784 0.9959 0.9709 1.0419 0.9633 1.0117 0.9209 0.8801 1.0556 1.1179 1.4497 1.2741 1.5835 1.1299 1.2835 1.5090 1.1682 1.1981 1.5703 1.2162 1.4583 1.4244 1.4363 1.7650 1.7233 1.5340 1.2695 1.8398 2.3168 1.4214 1.3679 1.7387 1.4103 1.5456 1.4044 1.5127 1.4528 1.3677 1.2917 1.3874 1.5021 1.3380 1.3073 1.4158 1.3611 1.3055 1.4039 1.4214 1.8947 1.4272 1.4229 1.5570 1.4481 1.5015 1.4970 1.6051 1.5472 1.3804 1.3733 1.3933 1.3134 1.3379 1.3606 1.3589 1.3802 1.3557 1.3525 1.3733 1.3750 1.3699 1.4158 1.3874 1.3943 19.7252 5.3691 5.4375 5.4611 5.4050 5.5837 5.6273 5.6160 5.6188 5.5695 5.5973 5.5027 5.6443 5.5194 5.8797 5.7207 5.9977 6.0162 6.0353 6.0465 6.0545 6.0789 6.1310 6.1576 6.1674 6.1458 6.1638 6.1562 6.2092 7.8700 2.2978 2.0166 1.3451 2.4900 0.4017 0.4734 0.8951 1.1834 1.0294 4.2431 1.1425 0.3641 3.5029 1.4735 4.7306 1.7624 57.2744 17.3261 5.0965 45.5344 5.9199 7.1306 2.6657 3.3271 1.3657 3.6861 8.9808 0.6652 7.1316 1.3039 8.2772 0.4985 6.9355 2.2652 13.5529 6.9506 1.7677 4.4944 0.7675 2.8503 6.2871 29.0786 15.9010 9.4912 7.8316 4.8645 0.9831 2.6783 11.8803 2.8892 27.7062 8.9886 24.0792 0.8060 3.8701 0.5826 25.9030 77.8989 3.5716 12.6454 6.2516 16.3668 20.2736 67.3457 46.8680 1.2553 64.3234 57.0383 6.6867 12.1003 21.5815 15.4939 4.6274 31.1618 10.3272 140.8515 3.1492 0.8094 24.3023 0.6761 25.9780 9.7561 1.5155 6.1958 4.7742 5.5990 1.2161 8.4955 5.5215 33.4580 1.0714 11.6680 3.9581 0.2381 2.4234 15.3643 4.4908 1.1748 1.3190 0.9314 3.6092 5.2072 2.2571 4.6604 29.4929 13.6895 31.1149 17.6329 1.6103 14.1638 16.1682 8.9686 9.0391 1.5267 0.7260 2.9169 4.2864 10.1496 0.4475 14.7752 351.8988 12.1554 18.5688 36.0788 29.8102 1.4348 7.5170 36.0555 27.5706 21.9726 38.2418 17.8198 14.9552 28.6809 37.7507 24.1939 47.5805 29.9957 24.0053 28.9043 12.3341 13.7007 15.6538 35.9946 37.5740 18.3761 41.3377 22.3435 27.3324 4.0653 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 -0.01 0.08 -0.03 0.00 0.00 -0.07 0.01 0.04 -0.27 -0.01 0.01 0.03 0.01 -0.02 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.07 0.01 -0.01 0.03 0.01 -0.01 -0.06 -0.01 -0.04 0.13 -0.01 -0.01 0.16 0.00 0.02 -0.11 0.00 -0.01 0.03 0.02 0.03 -0.21 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.06 0.11 0.04 -0.02 -0.01 0.01 0.05 0.00 0.02 0.03 -0.17 -0.05 -0.01 0.00 -0.04 0.00 0.02 -0.14 0.03 -0.08 -0.02 -0.02 0.02 0.03 -0.05 -0.07 0.06 0.00 -0.12 0.11 -0.01 -0.03 0.18 0.00 0.07 0.18 -0.01 -0.06 0.23 0.06 -0.01 -0.11 -0.07 0.05 -0.10 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.05 0.16 -0.28 0.12 -0.04 -0.32 -0.06 0.01 0.00 -0.01 -0.04 0.03 -0.08 0.14 -0.03 -0.06 0.12 0.07 -0.07 0.14 0.09 -0.06 -0.02 0.01 -0.01 -0.01 0.04 0.04 -0.01 0.03 0.09 -0.01 0.04 0.06 0.04 0.00 0.04 -0.24 -0.08 0.02 -0.20 0.06 0.04 -0.18 -0.12 -0.05 -0.04 -0.04 0.03 0.04 -0.02 -0.01 0.03 0.09 0.03 0.01 0.06 0.02 0.03 0.20 -0.01 0.00 0.01 -0.02 -0.03 0.17 0.01 0.00 0.00 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